REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p1g_1_A DATA FIRST_RESID 500 DATA SEQUENCE AETHGTRPDL TDQPIPDADY TWYTDGSSFL QEGQRRAGAA VTTETEVIWA DATA SEQUENCE RALPAGTSAQ RAELIALTQA LKMAEGKKLN VYTDSRYAFA TAHVHXXXXX DATA SEQUENCE XXXXXXSEGR EIKNKNEILA LLKALFLPKR LSIIHCPGHQ KGNSAEARGN DATA SEQUENCE RMADQAAREA AMKAVLET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 500 A HA 0.000 nan 4.320 nan 0.000 0.244 500 A C 0.000 177.593 177.584 0.015 0.000 1.274 500 A CA 0.000 52.041 52.037 0.006 0.000 0.836 500 A CB 0.000 19.000 19.000 0.001 0.000 0.831 501 E N 1.004 121.217 120.200 0.022 0.000 2.438 501 E HA 0.374 4.729 4.350 0.009 0.000 0.261 501 E C 0.740 177.364 176.600 0.040 0.000 1.103 501 E CA 0.884 57.307 56.400 0.039 0.000 0.959 501 E CB 0.611 30.349 29.700 0.062 0.000 0.958 501 E HN 0.785 nan 8.360 nan 0.000 0.447 502 T N -1.377 113.214 114.554 0.063 0.000 2.924 502 T HA 0.186 4.542 4.350 0.009 0.000 0.291 502 T C 0.187 174.982 174.700 0.157 0.000 1.045 502 T CA -0.721 61.429 62.100 0.083 0.000 1.015 502 T CB 1.295 70.210 68.868 0.079 0.000 1.103 502 T HN 0.743 nan 8.240 nan 0.000 0.496 503 H N -0.466 118.622 119.070 0.030 0.000 2.741 503 H HA -0.163 4.398 4.556 0.009 0.000 0.305 503 H C 0.474 175.854 175.328 0.086 0.000 1.169 503 H CA 0.988 57.076 56.048 0.066 0.000 1.144 503 H CB -1.115 28.701 29.762 0.089 0.000 1.397 503 H HN 1.068 nan 8.280 nan 0.000 0.409 504 G N -1.099 107.719 108.800 0.030 0.000 2.671 504 G HA2 0.377 4.342 3.960 0.009 0.000 0.275 504 G HA3 0.377 4.342 3.960 0.009 0.000 0.275 504 G C 0.786 175.652 174.900 -0.056 0.000 1.368 504 G CA 0.384 45.488 45.100 0.008 0.000 1.044 504 G HN 0.213 nan 8.290 nan 0.000 0.543 505 T N -1.231 113.283 114.554 -0.067 0.000 3.026 505 T HA 0.162 4.517 4.350 0.009 0.000 0.245 505 T C 1.066 175.750 174.700 -0.026 0.000 1.004 505 T CA 0.114 62.192 62.100 -0.037 0.000 1.069 505 T CB 0.135 68.990 68.868 -0.021 0.000 1.005 505 T HN 0.364 nan 8.240 nan 0.000 0.472 506 R N 2.110 122.471 120.500 -0.232 0.000 2.288 506 R HA 0.294 4.639 4.340 0.009 0.000 0.326 506 R C -2.393 173.817 176.300 -0.149 0.000 0.959 506 R CA -1.926 53.973 56.100 -0.334 0.000 0.834 506 R CB 1.280 31.142 30.300 -0.729 0.000 1.157 506 R HN -0.057 nan 8.270 nan 0.000 0.470 507 P HA -0.160 nan 4.420 nan 0.000 0.218 507 P C 0.109 177.384 177.300 -0.043 0.000 1.148 507 P CA 1.164 64.248 63.100 -0.027 0.000 0.822 507 P CB 0.200 31.903 31.700 0.005 0.000 0.784 508 D N -1.453 118.913 120.400 -0.058 0.000 2.342 508 D HA 0.012 4.657 4.640 0.009 0.000 0.221 508 D C 0.508 176.755 176.300 -0.089 0.000 1.101 508 D CA -0.282 53.682 54.000 -0.059 0.000 0.837 508 D CB -0.565 40.207 40.800 -0.047 0.000 0.938 508 D HN 0.093 nan 8.370 nan 0.000 0.508 509 L N 1.394 122.538 121.223 -0.132 0.000 2.455 509 L HA 0.276 4.621 4.340 0.009 0.000 0.272 509 L C 0.127 176.959 176.870 -0.063 0.000 1.174 509 L CA 0.527 55.267 54.840 -0.166 0.000 0.869 509 L CB 1.057 42.937 42.059 -0.299 0.000 1.130 509 L HN -0.016 nan 8.230 nan 0.000 0.474 510 T N 1.559 116.093 114.554 -0.033 0.000 2.910 510 T HA 0.491 4.846 4.350 0.009 0.000 0.287 510 T C -0.101 174.673 174.700 0.122 0.000 1.050 510 T CA 0.012 62.137 62.100 0.042 0.000 1.011 510 T CB 1.247 70.115 68.868 -0.000 0.000 1.195 510 T HN 0.783 nan 8.240 nan 0.000 0.540 511 D N 0.433 120.894 120.400 0.102 0.000 2.535 511 D HA 0.200 4.845 4.640 0.009 0.000 0.229 511 D C -0.142 176.201 176.300 0.071 0.000 1.238 511 D CA -0.225 53.851 54.000 0.126 0.000 0.824 511 D CB 0.341 41.203 40.800 0.104 0.000 1.045 511 D HN 0.274 nan 8.370 nan 0.000 0.500 512 Q N 0.777 120.590 119.800 0.022 0.000 2.394 512 Q HA 0.442 4.787 4.340 0.009 0.000 0.273 512 Q C -2.772 173.211 176.000 -0.029 0.000 1.089 512 Q CA -2.114 53.693 55.803 0.006 0.000 0.812 512 Q CB 2.204 30.954 28.738 0.020 0.000 1.353 512 Q HN -0.014 nan 8.270 nan 0.000 0.438 513 P HA 0.044 nan 4.420 nan 0.000 0.264 513 P C -0.277 177.007 177.300 -0.027 0.000 1.193 513 P CA 0.203 63.282 63.100 -0.035 0.000 0.763 513 P CB 0.133 31.861 31.700 0.047 0.000 0.810 514 I N 1.793 122.332 120.570 -0.052 0.000 2.395 514 I HA 0.315 4.490 4.170 0.009 0.000 0.289 514 I C -1.775 174.318 176.117 -0.040 0.000 1.023 514 I CA -2.590 58.680 61.300 -0.050 0.000 1.350 514 I CB 1.272 39.227 38.000 -0.074 0.000 1.409 514 I HN 0.160 nan 8.210 nan 0.000 0.507 515 P HA -0.168 nan 4.420 nan 0.000 0.218 515 P C 0.405 177.685 177.300 -0.032 0.000 1.148 515 P CA 1.343 64.431 63.100 -0.019 0.000 0.822 515 P CB -0.056 31.634 31.700 -0.015 0.000 0.784 516 D N -1.500 118.870 120.400 -0.050 0.000 2.491 516 D HA 0.208 4.853 4.640 0.009 0.000 0.228 516 D C 0.201 176.441 176.300 -0.101 0.000 1.183 516 D CA -0.571 53.390 54.000 -0.065 0.000 0.827 516 D CB -0.717 40.046 40.800 -0.062 0.000 0.989 516 D HN -0.012 nan 8.370 nan 0.000 0.494 517 A N 0.628 123.384 122.820 -0.106 0.000 2.477 517 A HA 0.078 4.403 4.320 0.009 0.000 0.246 517 A C 1.024 178.488 177.584 -0.200 0.000 1.078 517 A CA -0.196 51.744 52.037 -0.163 0.000 0.770 517 A CB 0.498 19.412 19.000 -0.143 0.000 1.011 517 A HN 0.064 nan 8.150 nan 0.000 0.494 518 D N 0.131 120.320 120.400 -0.351 0.000 2.103 518 D HA -0.029 4.616 4.640 0.009 0.000 0.199 518 D C -0.408 175.671 176.300 -0.368 0.000 0.978 518 D CA 1.776 55.481 54.000 -0.491 0.000 0.829 518 D CB -0.015 40.210 40.800 -0.958 0.000 0.981 518 D HN 0.604 nan 8.370 nan 0.000 0.464 519 Y N -0.097 120.017 120.300 -0.311 0.000 2.446 519 Y HA 0.378 4.931 4.550 0.005 0.000 0.345 519 Y C -0.007 175.617 175.900 -0.459 0.000 0.984 519 Y CA -1.183 56.620 58.100 -0.495 0.000 1.058 519 Y CB 1.929 39.699 38.460 -1.151 0.000 1.220 519 Y HN -0.409 nan 8.280 nan 0.000 0.455 520 T N 3.450 117.952 114.554 -0.086 0.000 2.864 520 T HA 0.359 4.714 4.350 0.009 0.000 0.310 520 T C -1.154 173.645 174.700 0.165 0.000 1.040 520 T CA -0.575 61.523 62.100 -0.003 0.000 0.977 520 T CB 0.160 69.100 68.868 0.121 0.000 0.976 520 T HN 0.352 nan 8.240 nan 0.000 0.459 521 W N 2.080 123.315 121.300 -0.109 0.000 2.799 521 W HA 0.628 5.291 4.660 0.006 0.000 0.349 521 W C -1.016 175.290 176.519 -0.354 0.000 1.100 521 W CA -1.793 55.492 57.345 -0.100 0.000 1.174 521 W CB 0.915 30.379 29.460 0.008 0.000 1.427 521 W HN 0.525 nan 8.180 nan 0.000 0.547 522 Y N 0.419 120.935 120.300 0.359 0.000 2.425 522 Y HA 0.513 5.068 4.550 0.008 0.000 0.344 522 Y C 0.681 176.689 175.900 0.181 0.000 0.969 522 Y CA -0.936 57.311 58.100 0.246 0.000 1.052 522 Y CB 2.035 40.575 38.460 0.134 0.000 1.215 522 Y HN 0.224 nan 8.280 nan 0.000 0.451 523 T N -1.180 113.544 114.554 0.284 0.000 2.908 523 T HA 0.724 5.079 4.350 0.009 0.000 0.290 523 T C -1.378 173.432 174.700 0.183 0.000 1.034 523 T CA -0.701 61.527 62.100 0.213 0.000 1.010 523 T CB 2.461 71.438 68.868 0.181 0.000 1.068 523 T HN 0.612 nan 8.240 nan 0.000 0.481 524 D N -0.629 119.868 120.400 0.162 0.000 2.837 524 D HA 0.561 5.206 4.640 0.009 0.000 0.220 524 D C -0.674 175.709 176.300 0.139 0.000 1.236 524 D CA -0.401 53.678 54.000 0.131 0.000 0.838 524 D CB 1.751 42.606 40.800 0.092 0.000 1.647 524 D HN 0.981 nan 8.370 nan 0.000 0.486 525 G N 0.842 109.721 108.800 0.131 0.000 2.478 525 G HA2 0.496 4.461 3.960 0.009 0.000 0.317 525 G HA3 0.496 4.461 3.960 0.009 0.000 0.317 525 G C -1.043 173.926 174.900 0.115 0.000 1.259 525 G CA -0.617 44.558 45.100 0.125 0.000 0.933 525 G HN 0.324 nan 8.290 nan 0.000 0.478 526 S N 0.978 116.747 115.700 0.116 0.000 2.472 526 S HA 0.768 5.243 4.470 0.009 0.000 0.303 526 S C -0.409 174.259 174.600 0.113 0.000 1.099 526 S CA -0.525 57.770 58.200 0.158 0.000 1.077 526 S CB 1.712 65.042 63.200 0.216 0.000 1.031 526 S HN 0.796 nan 8.310 nan 0.000 0.487 527 S N 3.711 119.485 115.700 0.125 0.000 2.575 527 S HA 0.857 5.332 4.470 0.009 0.000 0.278 527 S C -1.314 173.333 174.600 0.078 0.000 1.139 527 S CA -0.718 57.462 58.200 -0.035 0.000 0.954 527 S CB 0.395 63.573 63.200 -0.036 0.000 1.054 527 S HN 0.835 nan 8.310 nan 0.000 0.483 528 F N 1.755 121.713 119.950 0.014 0.000 2.741 528 F HA 0.681 5.213 4.527 0.008 0.000 0.313 528 F C -1.952 173.851 175.800 0.005 0.000 1.153 528 F CA -1.433 56.574 58.000 0.011 0.000 0.931 528 F CB 0.827 39.834 39.000 0.011 0.000 1.335 528 F HN 0.354 nan 8.300 nan 0.000 0.460 529 L N 1.911 123.285 121.223 0.252 0.000 2.307 529 L HA 0.664 5.009 4.340 0.009 0.000 0.282 529 L C -0.830 176.187 176.870 0.244 0.000 1.051 529 L CA -0.561 54.364 54.840 0.141 0.000 0.804 529 L CB 1.705 43.814 42.059 0.085 0.000 1.197 529 L HN 0.790 nan 8.230 nan 0.000 0.431 530 Q N 2.310 122.207 119.800 0.162 0.000 2.284 530 Q HA 0.205 4.550 4.340 0.009 0.000 0.269 530 Q C -0.777 175.273 176.000 0.082 0.000 1.026 530 Q CA -0.422 55.482 55.803 0.168 0.000 0.831 530 Q CB 1.495 30.401 28.738 0.281 0.000 1.322 530 Q HN 0.491 nan 8.270 nan 0.000 0.419 531 E N 2.624 122.861 120.200 0.062 0.000 2.403 531 E HA -0.322 4.033 4.350 0.009 0.000 0.241 531 E C 0.525 177.141 176.600 0.026 0.000 1.201 531 E CA 1.553 57.975 56.400 0.037 0.000 0.721 531 E CB -1.565 28.154 29.700 0.032 0.000 1.245 531 E HN 1.181 nan 8.360 nan 0.000 0.392 532 G N -0.769 108.048 108.800 0.028 0.000 2.234 532 G HA2 -0.317 3.648 3.960 0.009 0.000 0.235 532 G HA3 -0.317 3.648 3.960 0.009 0.000 0.235 532 G C 0.229 175.134 174.900 0.008 0.000 0.997 532 G CA 0.449 45.559 45.100 0.016 0.000 0.623 532 G HN 0.320 nan 8.290 nan 0.000 0.514 533 Q N -0.361 119.441 119.800 0.003 0.000 2.351 533 Q HA 0.597 4.942 4.340 0.009 0.000 0.273 533 Q C 0.023 175.996 176.000 -0.046 0.000 1.077 533 Q CA -0.983 54.808 55.803 -0.019 0.000 0.843 533 Q CB 1.851 30.574 28.738 -0.025 0.000 1.367 533 Q HN 0.310 nan 8.270 nan 0.000 0.449 534 R N 1.651 122.110 120.500 -0.069 0.000 2.347 534 R HA 0.188 4.533 4.340 0.009 0.000 0.304 534 R C -0.748 175.425 176.300 -0.212 0.000 1.072 534 R CA -0.105 55.918 56.100 -0.127 0.000 0.980 534 R CB 0.481 30.724 30.300 -0.094 0.000 0.986 534 R HN 0.406 nan 8.270 nan 0.000 0.448 535 R N 2.297 122.542 120.500 -0.424 0.000 2.832 535 R HA 0.731 5.076 4.340 0.009 0.000 0.271 535 R C -1.126 174.782 176.300 -0.653 0.000 0.996 535 R CA -1.018 54.758 56.100 -0.539 0.000 0.977 535 R CB 2.004 31.869 30.300 -0.725 0.000 1.168 535 R HN 0.710 nan 8.270 nan 0.000 0.482 536 A N -0.187 122.400 122.820 -0.388 0.000 2.606 536 A HA 0.848 5.173 4.320 0.009 0.000 0.293 536 A C -0.881 176.647 177.584 -0.093 0.000 1.082 536 A CA -0.289 51.613 52.037 -0.225 0.000 0.685 536 A CB 2.396 21.326 19.000 -0.117 0.000 1.284 536 A HN 0.742 nan 8.150 nan 0.000 0.408 537 G N -1.104 107.691 108.800 -0.009 0.000 2.695 537 G HA2 0.885 4.850 3.960 0.009 0.000 0.290 537 G HA3 0.885 4.850 3.960 0.009 0.000 0.290 537 G C -0.889 174.035 174.900 0.040 0.000 1.410 537 G CA 0.087 45.190 45.100 0.005 0.000 0.844 537 G HN 1.990 nan 8.290 nan 0.000 0.478 538 A N -1.002 121.827 122.820 0.015 0.000 2.515 538 A HA 1.046 5.371 4.320 0.009 0.000 0.298 538 A C -0.416 177.218 177.584 0.083 0.000 1.059 538 A CA -0.018 52.098 52.037 0.132 0.000 0.698 538 A CB 1.757 20.945 19.000 0.314 0.000 1.289 538 A HN 2.390 nan 8.150 nan 0.000 0.404 539 A N 0.330 123.278 122.820 0.213 0.000 2.594 539 A HA 0.759 5.084 4.320 0.009 0.000 0.295 539 A C -1.546 176.201 177.584 0.272 0.000 1.071 539 A CA -0.473 51.685 52.037 0.202 0.000 0.685 539 A CB 1.463 20.495 19.000 0.053 0.000 1.285 539 A HN 1.573 nan 8.150 nan 0.000 0.405 540 V N 1.609 121.673 119.914 0.250 0.000 2.531 540 V HA 0.800 4.925 4.120 0.009 0.000 0.301 540 V C 0.118 176.189 176.094 -0.039 0.000 1.034 540 V CA 0.189 62.542 62.300 0.089 0.000 0.865 540 V CB 1.585 33.383 31.823 -0.042 0.000 0.995 540 V HN 1.385 nan 8.190 nan 0.000 0.424 541 T N 0.346 114.905 114.554 0.010 0.000 2.841 541 T HA 0.764 5.119 4.350 0.009 0.000 0.296 541 T C -0.105 174.683 174.700 0.146 0.000 1.166 541 T CA -0.163 61.940 62.100 0.004 0.000 1.007 541 T CB 2.167 71.065 68.868 0.049 0.000 1.253 541 T HN 0.772 nan 8.240 nan 0.000 0.511 542 T N -1.406 113.230 114.554 0.136 0.000 2.893 542 T HA 0.457 4.812 4.350 0.009 0.000 0.279 542 T C 1.096 175.884 174.700 0.148 0.000 0.991 542 T CA -0.636 61.653 62.100 0.315 0.000 0.950 542 T CB 0.631 69.644 68.868 0.243 0.000 1.223 542 T HN 0.704 nan 8.240 nan 0.000 0.585 543 E N 0.238 120.491 120.200 0.088 0.000 2.233 543 E HA -0.152 4.203 4.350 0.009 0.000 0.199 543 E C 1.595 178.163 176.600 -0.052 0.000 1.004 543 E CA 1.779 58.127 56.400 -0.088 0.000 0.819 543 E CB -0.268 29.395 29.700 -0.061 0.000 0.738 543 E HN 0.880 nan 8.360 nan 0.000 0.478 544 T N -3.378 111.177 114.554 0.001 0.000 3.009 544 T HA 0.156 4.511 4.350 0.009 0.000 0.267 544 T C 0.192 174.889 174.700 -0.003 0.000 0.942 544 T CA -0.413 61.683 62.100 -0.006 0.000 0.883 544 T CB 0.458 69.329 68.868 0.005 0.000 1.192 544 T HN -0.153 nan 8.240 nan 0.000 0.524 545 E N 0.994 121.197 120.200 0.006 0.000 2.212 545 E HA 0.642 4.997 4.350 0.009 0.000 0.268 545 E C -1.297 175.284 176.600 -0.032 0.000 0.902 545 E CA -0.754 55.639 56.400 -0.011 0.000 0.779 545 E CB 2.593 32.291 29.700 -0.004 0.000 1.172 545 E HN 0.063 nan 8.360 nan 0.000 0.409 546 V N 4.692 124.579 119.914 -0.045 0.000 2.368 546 V HA 0.135 4.260 4.120 0.009 0.000 0.266 546 V C 0.953 176.997 176.094 -0.082 0.000 1.045 546 V CA 0.052 62.317 62.300 -0.059 0.000 0.899 546 V CB 0.372 32.161 31.823 -0.057 0.000 1.006 546 V HN 0.732 nan 8.190 nan 0.000 0.470 547 I N 3.535 124.023 120.570 -0.137 0.000 2.333 547 I HA 0.064 4.239 4.170 0.009 0.000 0.246 547 I C 0.607 176.719 176.117 -0.008 0.000 1.106 547 I CA 1.130 62.318 61.300 -0.186 0.000 1.411 547 I CB 0.202 37.893 38.000 -0.516 0.000 1.082 547 I HN 0.629 nan 8.210 nan 0.000 0.420 548 W N 0.530 121.707 121.300 -0.205 0.000 3.573 548 W HA 0.624 5.288 4.660 0.008 0.000 0.306 548 W C -1.797 174.667 176.519 -0.092 0.000 1.227 548 W CA -0.689 56.574 57.345 -0.136 0.000 1.212 548 W CB 1.223 30.595 29.460 -0.147 0.000 1.331 548 W HN -0.162 nan 8.180 nan 0.000 0.524 549 A N 5.499 127.884 122.820 -0.725 0.000 2.488 549 A HA 0.896 5.221 4.320 0.009 0.000 0.295 549 A C -1.547 175.451 177.584 -0.977 0.000 1.045 549 A CA -0.870 50.711 52.037 -0.759 0.000 0.703 549 A CB 1.793 20.602 19.000 -0.319 0.000 1.271 549 A HN 0.490 nan 8.150 nan 0.000 0.400 550 R N 0.716 120.628 120.500 -0.981 0.000 2.651 550 R HA 0.735 5.080 4.340 0.009 0.000 0.278 550 R C -0.194 175.930 176.300 -0.294 0.000 1.010 550 R CA -0.352 55.385 56.100 -0.606 0.000 0.896 550 R CB 2.037 31.979 30.300 -0.596 0.000 1.211 550 R HN 1.095 nan 8.270 nan 0.000 0.456 551 A N 3.191 125.908 122.820 -0.171 0.000 2.407 551 A HA 0.532 4.857 4.320 0.009 0.000 0.248 551 A C -0.021 177.529 177.584 -0.057 0.000 1.082 551 A CA -0.094 51.890 52.037 -0.087 0.000 0.785 551 A CB 0.342 19.307 19.000 -0.059 0.000 1.020 551 A HN 0.544 nan 8.150 nan 0.000 0.489 552 L N 1.422 122.622 121.223 -0.038 0.000 2.286 552 L HA 0.470 4.816 4.340 0.009 0.000 0.265 552 L C -2.172 174.681 176.870 -0.028 0.000 1.012 552 L CA -2.276 52.557 54.840 -0.011 0.000 0.818 552 L CB 1.327 43.392 42.059 0.010 0.000 1.337 552 L HN 0.427 nan 8.230 nan 0.000 0.438 553 P HA 0.087 nan 4.420 nan 0.000 0.269 553 P C -0.715 176.558 177.300 -0.045 0.000 1.209 553 P CA -0.284 62.803 63.100 -0.023 0.000 0.776 553 P CB 0.490 32.186 31.700 -0.007 0.000 0.876 554 A N 2.263 125.054 122.820 -0.049 0.000 2.561 554 A HA 0.391 4.716 4.320 0.009 0.000 0.234 554 A C 1.549 179.102 177.584 -0.053 0.000 1.055 554 A CA 0.843 52.841 52.037 -0.064 0.000 0.756 554 A CB -1.258 17.713 19.000 -0.048 0.000 0.986 554 A HN 0.909 nan 8.150 nan 0.000 0.505 555 G N 1.364 110.124 108.800 -0.066 0.000 2.195 555 G HA2 -0.210 3.755 3.960 0.009 0.000 0.246 555 G HA3 -0.210 3.755 3.960 0.009 0.000 0.246 555 G C 0.466 175.337 174.900 -0.048 0.000 0.984 555 G CA 0.453 45.523 45.100 -0.050 0.000 0.633 555 G HN 1.276 nan 8.290 nan 0.000 0.525 556 T N 2.526 117.048 114.554 -0.055 0.000 2.817 556 T HA 0.488 4.843 4.350 0.009 0.000 0.295 556 T C 1.021 175.692 174.700 -0.048 0.000 0.958 556 T CA 0.626 62.703 62.100 -0.038 0.000 1.157 556 T CB 1.158 70.010 68.868 -0.028 0.000 0.898 556 T HN 1.161 nan 8.240 nan 0.000 0.536 557 S N 2.719 118.400 115.700 -0.033 0.000 2.614 557 S HA 0.467 4.943 4.470 0.009 0.000 0.265 557 S C 1.773 176.361 174.600 -0.020 0.000 1.303 557 S CA -0.456 57.721 58.200 -0.039 0.000 1.000 557 S CB 0.856 64.023 63.200 -0.055 0.000 0.935 557 S HN 0.737 nan 8.310 nan 0.000 0.551 558 A N 1.069 123.882 122.820 -0.013 0.000 1.908 558 A HA -0.141 4.184 4.320 0.009 0.000 0.218 558 A C 2.340 179.946 177.584 0.036 0.000 1.181 558 A CA 1.785 53.837 52.037 0.025 0.000 0.627 558 A CB -1.215 17.809 19.000 0.041 0.000 0.818 558 A HN 0.928 nan 8.150 nan 0.000 0.445 559 Q N -1.155 118.625 119.800 -0.033 0.000 2.061 559 Q HA -0.217 4.128 4.340 0.009 0.000 0.204 559 Q C 2.423 178.488 176.000 0.109 0.000 0.984 559 Q CA 1.783 57.551 55.803 -0.059 0.000 0.846 559 Q CB -0.209 28.198 28.738 -0.552 0.000 0.902 559 Q HN 0.705 nan 8.270 nan 0.000 0.421 560 R N 0.215 120.748 120.500 0.055 0.000 2.075 560 R HA -0.123 4.222 4.340 0.009 0.000 0.232 560 R C 2.167 178.536 176.300 0.115 0.000 1.126 560 R CA 1.175 57.338 56.100 0.106 0.000 0.963 560 R CB -0.229 30.106 30.300 0.058 0.000 0.858 560 R HN 0.237 nan 8.270 nan 0.000 0.435 561 A N 0.962 123.837 122.820 0.092 0.000 1.933 561 A HA -0.198 4.127 4.320 0.009 0.000 0.218 561 A C 1.876 179.545 177.584 0.142 0.000 1.175 561 A CA 1.729 53.830 52.037 0.107 0.000 0.628 561 A CB -0.400 18.648 19.000 0.080 0.000 0.814 561 A HN 0.506 nan 8.150 nan 0.000 0.444 562 E N -0.068 120.224 120.200 0.154 0.000 2.077 562 E HA -0.134 4.221 4.350 0.009 0.000 0.193 562 E C 1.938 178.638 176.600 0.166 0.000 0.989 562 E CA 1.202 57.707 56.400 0.175 0.000 0.800 562 E CB -0.289 29.538 29.700 0.213 0.000 0.746 562 E HN 0.634 nan 8.360 nan 0.000 0.452 563 L N 0.481 121.811 121.223 0.178 0.000 2.017 563 L HA -0.198 4.147 4.340 0.009 0.000 0.208 563 L C 2.443 179.364 176.870 0.086 0.000 1.073 563 L CA 1.048 55.962 54.840 0.123 0.000 0.745 563 L CB -0.434 41.710 42.059 0.141 0.000 0.894 563 L HN 0.181 nan 8.230 nan 0.000 0.432 564 I N -0.046 120.587 120.570 0.105 0.000 2.208 564 I HA -0.307 3.868 4.170 0.009 0.000 0.245 564 I C 2.801 178.963 176.117 0.075 0.000 1.097 564 I CA 1.267 62.622 61.300 0.092 0.000 1.363 564 I CB -0.434 37.651 38.000 0.143 0.000 1.051 564 I HN 0.217 nan 8.210 nan 0.000 0.413 565 A N 0.497 123.403 122.820 0.144 0.000 1.873 565 A HA -0.203 4.122 4.320 0.009 0.000 0.215 565 A C 2.234 179.854 177.584 0.060 0.000 1.186 565 A CA 1.451 53.587 52.037 0.165 0.000 0.616 565 A CB -0.798 18.335 19.000 0.221 0.000 0.823 565 A HN 0.367 nan 8.150 nan 0.000 0.442 566 L N -0.103 121.161 121.223 0.068 0.000 2.046 566 L HA -0.107 4.238 4.340 0.009 0.000 0.208 566 L C 2.446 179.308 176.870 -0.013 0.000 1.077 566 L CA 2.759 57.624 54.840 0.042 0.000 0.747 566 L CB -1.109 40.976 42.059 0.044 0.000 0.896 566 L HN 0.381 nan 8.230 nan 0.000 0.432 567 T N -1.026 113.507 114.554 -0.036 0.000 2.720 567 T HA -0.264 4.091 4.350 0.009 0.000 0.268 567 T C 1.770 176.393 174.700 -0.129 0.000 1.037 567 T CA 1.689 63.748 62.100 -0.069 0.000 1.144 567 T CB -0.206 68.629 68.868 -0.055 0.000 0.864 567 T HN 0.367 nan 8.240 nan 0.000 0.444 568 Q N 1.192 120.848 119.800 -0.241 0.000 2.124 568 Q HA 0.051 4.396 4.340 0.009 0.000 0.202 568 Q C 2.296 178.142 176.000 -0.257 0.000 0.977 568 Q CA 1.713 57.244 55.803 -0.453 0.000 0.850 568 Q CB -0.676 27.415 28.738 -1.079 0.000 0.901 568 Q HN 0.507 nan 8.270 nan 0.000 0.429 569 A N 0.215 122.982 122.820 -0.089 0.000 1.877 569 A HA -0.154 4.171 4.320 0.009 0.000 0.216 569 A C 2.089 179.802 177.584 0.216 0.000 1.186 569 A CA 1.552 53.688 52.037 0.166 0.000 0.620 569 A CB -0.831 18.329 19.000 0.266 0.000 0.822 569 A HN 0.459 nan 8.150 nan 0.000 0.443 570 L N -0.893 120.367 121.223 0.062 0.000 2.046 570 L HA -0.217 4.128 4.340 0.009 0.000 0.208 570 L C 2.600 179.487 176.870 0.029 0.000 1.077 570 L CA 1.854 56.706 54.840 0.021 0.000 0.747 570 L CB -0.560 41.474 42.059 -0.042 0.000 0.896 570 L HN 0.356 nan 8.230 nan 0.000 0.432 571 K N -0.015 120.381 120.400 -0.007 0.000 2.026 571 K HA -0.148 4.177 4.320 0.009 0.000 0.208 571 K C 2.090 178.712 176.600 0.036 0.000 1.048 571 K CA 1.502 57.780 56.287 -0.014 0.000 0.929 571 K CB -0.179 32.273 32.500 -0.079 0.000 0.713 571 K HN 0.256 nan 8.250 nan 0.000 0.439 572 M N -0.034 119.609 119.600 0.072 0.000 2.460 572 M HA -0.047 4.439 4.480 0.009 0.000 0.263 572 M C 1.652 178.144 176.300 0.320 0.000 1.071 572 M CA 0.846 56.241 55.300 0.158 0.000 1.096 572 M CB 0.115 32.764 32.600 0.083 0.000 1.408 572 M HN 0.104 nan 8.290 nan 0.000 0.463 573 A N 0.181 123.175 122.820 0.290 0.000 2.415 573 A HA 0.087 4.412 4.320 0.009 0.000 0.248 573 A C 0.478 178.115 177.584 0.087 0.000 1.299 573 A CA -0.301 51.847 52.037 0.185 0.000 0.899 573 A CB -0.535 18.459 19.000 -0.009 0.000 0.997 573 A HN 0.452 nan 8.150 nan 0.000 0.506 574 E N 0.039 120.289 120.200 0.084 0.000 2.529 574 E HA 0.245 4.600 4.350 0.009 0.000 0.259 574 E C 1.274 177.893 176.600 0.032 0.000 0.966 574 E CA 0.847 57.272 56.400 0.042 0.000 0.937 574 E CB -0.016 29.708 29.700 0.040 0.000 0.923 574 E HN 0.759 nan 8.360 nan 0.000 0.468 575 G N 3.689 112.490 108.800 0.001 0.000 2.184 575 G HA2 -0.240 3.725 3.960 0.009 0.000 0.264 575 G HA3 -0.240 3.725 3.960 0.009 0.000 0.264 575 G C 0.013 174.882 174.900 -0.052 0.000 0.975 575 G CA 0.544 45.635 45.100 -0.015 0.000 0.642 575 G HN 0.476 nan 8.290 nan 0.000 0.536 576 K N -0.208 120.142 120.400 -0.083 0.000 2.352 576 K HA 0.550 4.875 4.320 0.009 0.000 0.240 576 K C -0.058 176.400 176.600 -0.237 0.000 1.017 576 K CA -0.813 55.355 56.287 -0.200 0.000 0.851 576 K CB 1.346 33.676 32.500 -0.284 0.000 1.261 576 K HN 0.180 nan 8.250 nan 0.000 0.451 577 K N 1.381 121.587 120.400 -0.322 0.000 2.234 577 K HA 0.376 4.701 4.320 0.009 0.000 0.277 577 K C -0.650 175.746 176.600 -0.339 0.000 1.038 577 K CA -0.725 55.400 56.287 -0.271 0.000 0.888 577 K CB 0.850 33.217 32.500 -0.222 0.000 1.091 577 K HN 0.205 nan 8.250 nan 0.000 0.467 578 L N 3.180 124.239 121.223 -0.274 0.000 2.381 578 L HA 0.406 4.751 4.340 0.009 0.000 0.274 578 L C -1.361 175.368 176.870 -0.236 0.000 0.988 578 L CA -0.446 54.213 54.840 -0.302 0.000 0.824 578 L CB 1.563 43.448 42.059 -0.290 0.000 1.263 578 L HN 0.461 nan 8.230 nan 0.000 0.410 579 N N 3.996 122.559 118.700 -0.229 0.000 2.425 579 N HA 0.468 5.213 4.740 0.009 0.000 0.268 579 N C -1.281 174.095 175.510 -0.222 0.000 0.991 579 N CA -0.185 52.733 53.050 -0.220 0.000 0.931 579 N CB 2.337 40.731 38.487 -0.155 0.000 1.130 579 N HN 0.446 nan 8.380 nan 0.000 0.493 580 V N 3.992 123.760 119.914 -0.244 0.000 2.588 580 V HA 0.473 4.598 4.120 0.009 0.000 0.304 580 V C -1.507 174.466 176.094 -0.202 0.000 1.042 580 V CA -0.635 61.589 62.300 -0.127 0.000 0.877 580 V CB 0.991 32.821 31.823 0.010 0.000 0.996 580 V HN 0.520 nan 8.190 nan 0.000 0.425 581 Y N 3.909 124.144 120.300 -0.108 0.000 2.341 581 Y HA 0.660 5.214 4.550 0.008 0.000 0.337 581 Y C 0.581 176.530 175.900 0.081 0.000 1.014 581 Y CA -0.201 57.892 58.100 -0.011 0.000 1.111 581 Y CB 2.155 40.593 38.460 -0.037 0.000 1.194 581 Y HN 0.634 nan 8.280 nan 0.000 0.462 582 T N 0.886 115.582 114.554 0.236 0.000 2.893 582 T HA 0.233 4.588 4.350 0.009 0.000 0.291 582 T C 0.042 174.798 174.700 0.094 0.000 1.028 582 T CA -0.805 61.413 62.100 0.197 0.000 0.995 582 T CB 0.855 69.856 68.868 0.221 0.000 1.051 582 T HN 0.754 nan 8.240 nan 0.000 0.470 583 D N 1.789 122.218 120.400 0.047 0.000 2.349 583 D HA 0.161 4.806 4.640 0.009 0.000 0.214 583 D C 0.570 176.982 176.300 0.186 0.000 1.063 583 D CA -0.169 53.786 54.000 -0.074 0.000 0.847 583 D CB 0.252 41.002 40.800 -0.083 0.000 0.933 583 D HN 0.268 nan 8.370 nan 0.000 0.513 584 S N 0.277 116.122 115.700 0.243 0.000 2.416 584 S HA 0.164 4.639 4.470 0.009 0.000 0.287 584 S C 1.243 176.044 174.600 0.335 0.000 1.139 584 S CA -0.765 57.600 58.200 0.277 0.000 1.058 584 S CB 0.455 63.811 63.200 0.259 0.000 0.967 584 S HN 0.043 nan 8.310 nan 0.000 0.495 585 R N 3.272 123.928 120.500 0.260 0.000 2.120 585 R HA -0.121 4.225 4.340 0.009 0.000 0.234 585 R C 1.532 177.986 176.300 0.256 0.000 1.123 585 R CA 1.449 57.647 56.100 0.163 0.000 0.975 585 R CB -1.033 29.293 30.300 0.044 0.000 0.866 585 R HN 0.867 nan 8.270 nan 0.000 0.446 586 Y N 1.386 121.772 120.300 0.143 0.000 2.145 586 Y HA -0.176 4.380 4.550 0.009 0.000 0.286 586 Y C 2.326 178.317 175.900 0.152 0.000 1.145 586 Y CA 1.526 59.703 58.100 0.128 0.000 1.148 586 Y CB -0.413 38.104 38.460 0.096 0.000 0.981 586 Y HN 0.062 nan 8.280 nan 0.000 0.507 587 A N -0.142 122.777 122.820 0.165 0.000 1.898 587 A HA -0.193 4.132 4.320 0.009 0.000 0.216 587 A C 2.207 179.843 177.584 0.087 0.000 1.181 587 A CA 1.491 53.560 52.037 0.054 0.000 0.620 587 A CB -1.570 17.527 19.000 0.161 0.000 0.819 587 A HN 0.637 nan 8.150 nan 0.000 0.442 588 F N 1.105 121.102 119.950 0.078 0.000 2.069 588 F HA -0.147 4.385 4.527 0.009 0.000 0.298 588 F C 2.518 178.396 175.800 0.129 0.000 1.113 588 F CA 1.524 59.612 58.000 0.146 0.000 1.214 588 F CB -0.469 38.632 39.000 0.168 0.000 0.978 588 F HN 0.242 nan 8.300 nan 0.000 0.474 589 A N -0.700 122.318 122.820 0.329 0.000 1.930 589 A HA -0.142 4.183 4.320 0.009 0.000 0.217 589 A C 2.159 179.733 177.584 -0.017 0.000 1.175 589 A CA 2.115 54.258 52.037 0.177 0.000 0.627 589 A CB -1.417 17.672 19.000 0.148 0.000 0.815 589 A HN 0.454 nan 8.150 nan 0.000 0.443 590 T N 0.342 114.800 114.554 -0.159 0.000 2.788 590 T HA -0.035 4.320 4.350 0.009 0.000 0.268 590 T C 2.160 176.761 174.700 -0.165 0.000 1.044 590 T CA 1.570 63.537 62.100 -0.222 0.000 1.139 590 T CB -0.366 68.265 68.868 -0.395 0.000 0.867 590 T HN 0.585 nan 8.240 nan 0.000 0.454 591 A N 0.752 123.455 122.820 -0.196 0.000 1.929 591 A HA -0.095 4.230 4.320 0.009 0.000 0.216 591 A C 2.093 179.450 177.584 -0.379 0.000 1.176 591 A CA 1.051 52.908 52.037 -0.299 0.000 0.628 591 A CB -0.516 18.255 19.000 -0.381 0.000 0.816 591 A HN 0.543 nan 8.150 nan 0.000 0.444 592 H N -1.586 117.304 119.070 -0.299 0.000 2.520 592 H HA 0.236 4.797 4.556 0.009 0.000 0.279 592 H C -0.342 174.923 175.328 -0.106 0.000 0.990 592 H CA 0.848 56.729 56.048 -0.278 0.000 1.288 592 H CB 0.452 29.944 29.762 -0.451 0.000 1.446 592 H HN 0.208 nan 8.280 nan 0.000 0.538 593 V N 1.854 121.806 119.914 0.062 0.000 2.448 593 V HA 0.101 4.226 4.120 0.009 0.000 0.295 593 V C 0.073 176.238 176.094 0.117 0.000 1.025 593 V CA -0.783 61.592 62.300 0.126 0.000 0.859 593 V CB 1.901 33.803 31.823 0.131 0.000 0.988 593 V HN 0.360 nan 8.190 nan 0.000 0.431 607 E N 1.017 121.054 120.200 -0.272 0.000 2.307 607 E HA 0.225 4.580 4.350 0.009 0.000 0.195 607 E C 1.170 177.738 176.600 -0.054 0.000 0.975 607 E CA 0.361 56.674 56.400 -0.145 0.000 0.878 607 E CB 0.177 29.873 29.700 -0.007 0.000 0.845 607 E HN 0.750 nan 8.360 nan 0.000 0.488 608 G N 0.933 109.707 108.800 -0.044 0.000 2.557 608 G HA2 0.246 4.212 3.960 0.009 0.000 0.292 608 G HA3 0.246 4.212 3.960 0.009 0.000 0.292 608 G C -0.441 174.454 174.900 -0.009 0.000 1.237 608 G CA -0.614 44.478 45.100 -0.013 0.000 0.978 608 G HN -0.019 nan 8.290 nan 0.000 0.498 609 R N 0.142 120.644 120.500 0.003 0.000 2.623 609 R HA 0.055 4.400 4.340 0.009 0.000 0.271 609 R C -0.365 175.942 176.300 0.011 0.000 1.043 609 R CA -0.123 55.982 56.100 0.008 0.000 1.083 609 R CB 0.335 30.642 30.300 0.011 0.000 0.974 609 R HN 0.362 nan 8.270 nan 0.000 0.436 610 E N 5.590 125.799 120.200 0.015 0.000 2.217 610 E HA -0.014 4.342 4.350 0.009 0.000 0.279 610 E C 0.985 177.603 176.600 0.030 0.000 1.068 610 E CA 0.108 56.524 56.400 0.026 0.000 0.882 610 E CB 0.715 30.433 29.700 0.030 0.000 1.039 610 E HN 0.595 nan 8.360 nan 0.000 0.418 611 I N 0.513 121.104 120.570 0.035 0.000 3.427 611 I HA 0.080 4.255 4.170 0.009 0.000 0.288 611 I C 0.667 176.804 176.117 0.034 0.000 1.249 611 I CA 0.257 61.575 61.300 0.030 0.000 1.421 611 I CB 0.091 38.107 38.000 0.026 0.000 1.086 611 I HN 0.139 nan 8.210 nan 0.000 0.448 612 K N 0.665 121.095 120.400 0.050 0.000 2.464 612 K HA 0.395 4.720 4.320 0.009 0.000 0.253 612 K C -0.549 176.099 176.600 0.080 0.000 0.933 612 K CA -0.726 55.592 56.287 0.052 0.000 0.801 612 K CB 1.232 33.756 32.500 0.041 0.000 1.271 612 K HN -0.053 nan 8.250 nan 0.000 0.430 613 N N 1.694 120.435 118.700 0.069 0.000 2.725 613 N HA -0.228 4.517 4.740 0.009 0.000 0.249 613 N C 0.408 175.964 175.510 0.077 0.000 1.103 613 N CA 1.608 54.711 53.050 0.088 0.000 0.707 613 N CB -1.074 37.506 38.487 0.155 0.000 1.043 613 N HN 0.942 nan 8.380 nan 0.000 0.553 614 K N -0.613 119.820 120.400 0.055 0.000 2.057 614 K HA -0.076 4.249 4.320 0.009 0.000 0.207 614 K C 1.390 178.013 176.600 0.038 0.000 1.049 614 K CA 1.271 57.584 56.287 0.044 0.000 0.931 614 K CB -0.094 32.426 32.500 0.033 0.000 0.714 614 K HN 0.080 nan 8.250 nan 0.000 0.440 615 N N 1.307 120.029 118.700 0.037 0.000 2.120 615 N HA -0.143 4.602 4.740 0.009 0.000 0.188 615 N C 1.595 177.126 175.510 0.035 0.000 1.024 615 N CA 1.699 54.768 53.050 0.032 0.000 0.852 615 N CB -0.175 38.330 38.487 0.030 0.000 1.003 615 N HN 0.369 nan 8.380 nan 0.000 0.424 616 E N 0.724 120.952 120.200 0.047 0.000 2.107 616 E HA 0.048 4.403 4.350 0.009 0.000 0.191 616 E C 2.077 178.702 176.600 0.041 0.000 0.982 616 E CA 0.315 56.746 56.400 0.051 0.000 0.809 616 E CB -0.173 29.572 29.700 0.074 0.000 0.756 616 E HN 0.373 nan 8.360 nan 0.000 0.459 617 I N 0.234 120.830 120.570 0.043 0.000 2.179 617 I HA -0.238 3.937 4.170 0.009 0.000 0.242 617 I C 2.194 178.318 176.117 0.012 0.000 1.088 617 I CA 0.612 61.923 61.300 0.018 0.000 1.357 617 I CB -0.212 37.800 38.000 0.019 0.000 1.051 617 I HN 0.146 nan 8.210 nan 0.000 0.409 618 L N 1.287 122.523 121.223 0.022 0.000 2.042 618 L HA -0.190 4.155 4.340 0.009 0.000 0.210 618 L C 2.529 179.412 176.870 0.022 0.000 1.076 618 L CA 2.210 57.064 54.840 0.024 0.000 0.749 618 L CB -0.772 41.301 42.059 0.023 0.000 0.893 618 L HN 0.202 nan 8.230 nan 0.000 0.432 619 A N -0.815 122.016 122.820 0.018 0.000 1.930 619 A HA -0.173 4.152 4.320 0.009 0.000 0.217 619 A C 2.219 179.804 177.584 0.002 0.000 1.175 619 A CA 1.773 53.817 52.037 0.011 0.000 0.627 619 A CB -0.961 18.045 19.000 0.009 0.000 0.815 619 A HN 0.501 nan 8.150 nan 0.000 0.443 620 L N -0.134 121.085 121.223 -0.006 0.000 2.017 620 L HA -0.080 4.265 4.340 0.009 0.000 0.208 620 L C 2.224 179.071 176.870 -0.039 0.000 1.073 620 L CA 1.667 56.488 54.840 -0.031 0.000 0.745 620 L CB -0.544 41.490 42.059 -0.042 0.000 0.894 620 L HN 0.390 nan 8.230 nan 0.000 0.432 621 L N -0.695 120.521 121.223 -0.013 0.000 2.046 621 L HA -0.226 4.120 4.340 0.009 0.000 0.208 621 L C 2.603 179.536 176.870 0.106 0.000 1.077 621 L CA 1.494 56.342 54.840 0.014 0.000 0.747 621 L CB -0.622 41.466 42.059 0.050 0.000 0.896 621 L HN 0.278 nan 8.230 nan 0.000 0.432 622 K N 0.220 120.684 120.400 0.106 0.000 2.057 622 K HA -0.140 4.185 4.320 0.009 0.000 0.207 622 K C 2.206 178.895 176.600 0.149 0.000 1.049 622 K CA 1.434 57.813 56.287 0.153 0.000 0.931 622 K CB -0.291 32.251 32.500 0.069 0.000 0.714 622 K HN 0.268 nan 8.250 nan 0.000 0.440 623 A N 1.394 124.242 122.820 0.046 0.000 2.015 623 A HA -0.092 4.233 4.320 0.009 0.000 0.219 623 A C 2.044 179.599 177.584 -0.048 0.000 1.163 623 A CA 0.992 53.032 52.037 0.004 0.000 0.646 623 A CB -0.606 18.376 19.000 -0.029 0.000 0.806 623 A HN 0.175 nan 8.150 nan 0.000 0.448 624 L N -1.916 119.226 121.223 -0.136 0.000 2.129 624 L HA -0.213 4.132 4.340 0.009 0.000 0.212 624 L C 1.827 178.453 176.870 -0.406 0.000 1.087 624 L CA 1.272 55.903 54.840 -0.348 0.000 0.757 624 L CB -0.473 41.231 42.059 -0.591 0.000 0.896 624 L HN 0.453 nan 8.230 nan 0.000 0.434 625 F N -1.121 118.786 119.950 -0.072 0.000 2.797 625 F HA 0.033 4.564 4.527 0.007 0.000 0.302 625 F C 1.887 177.654 175.800 -0.055 0.000 1.130 625 F CA 0.210 58.172 58.000 -0.065 0.000 1.387 625 F CB -0.232 38.733 39.000 -0.058 0.000 1.107 625 F HN -0.045 nan 8.300 nan 0.000 0.577 626 L N -0.259 121.002 121.223 0.063 0.000 2.068 626 L HA 0.047 4.392 4.340 0.009 0.000 0.204 626 L C -1.426 175.446 176.870 0.003 0.000 1.076 626 L CA 0.071 54.933 54.840 0.037 0.000 0.753 626 L CB -1.573 40.501 42.059 0.025 0.000 0.910 626 L HN -0.085 nan 8.230 nan 0.000 0.439 627 P HA -0.037 nan 4.420 nan 0.000 0.269 627 P C 0.167 177.430 177.300 -0.062 0.000 1.209 627 P CA 0.365 63.428 63.100 -0.061 0.000 0.776 627 P CB 0.636 32.275 31.700 -0.101 0.000 0.876 628 K N 2.183 122.539 120.400 -0.073 0.000 2.026 628 K HA -0.111 4.214 4.320 0.009 0.000 0.208 628 K C 0.330 176.882 176.600 -0.079 0.000 1.048 628 K CA 1.384 57.630 56.287 -0.068 0.000 0.929 628 K CB 0.190 32.642 32.500 -0.080 0.000 0.713 628 K HN 0.333 nan 8.250 nan 0.000 0.439 629 R N -0.149 120.286 120.500 -0.108 0.000 2.740 629 R HA 0.420 4.765 4.340 0.009 0.000 0.273 629 R C -1.589 174.627 176.300 -0.140 0.000 0.998 629 R CA -0.923 55.109 56.100 -0.113 0.000 0.900 629 R CB 1.570 31.806 30.300 -0.107 0.000 1.223 629 R HN 0.123 nan 8.270 nan 0.000 0.466 630 L N -0.114 121.023 121.223 -0.144 0.000 2.526 630 L HA 0.533 4.878 4.340 0.009 0.000 0.263 630 L C -1.321 175.452 176.870 -0.161 0.000 0.943 630 L CA 0.019 54.759 54.840 -0.167 0.000 0.859 630 L CB 2.502 44.445 42.059 -0.193 0.000 1.313 630 L HN 0.548 nan 8.230 nan 0.000 0.406 631 S N 5.277 120.880 115.700 -0.162 0.000 2.532 631 S HA 0.730 5.205 4.470 0.009 0.000 0.299 631 S C -0.725 173.779 174.600 -0.159 0.000 1.105 631 S CA -0.368 57.749 58.200 -0.139 0.000 1.018 631 S CB 1.334 64.457 63.200 -0.127 0.000 1.021 631 S HN 0.499 nan 8.310 nan 0.000 0.483 632 I N 4.052 124.559 120.570 -0.106 0.000 2.382 632 I HA 0.465 4.640 4.170 0.009 0.000 0.286 632 I C -0.949 175.263 176.117 0.158 0.000 1.002 632 I CA -0.387 60.877 61.300 -0.059 0.000 1.135 632 I CB 1.021 38.905 38.000 -0.193 0.000 1.288 632 I HN 0.446 nan 8.210 nan 0.000 0.448 633 I N 5.104 125.701 120.570 0.045 0.000 2.474 633 I HA 0.313 4.488 4.170 0.009 0.000 0.294 633 I C 0.061 176.323 176.117 0.243 0.000 1.005 633 I CA -0.727 60.625 61.300 0.086 0.000 1.113 633 I CB 1.728 39.459 38.000 -0.448 0.000 1.289 633 I HN 0.536 nan 8.210 nan 0.000 0.436 634 H N 5.517 124.688 119.070 0.169 0.000 2.610 634 H HA 0.429 4.990 4.556 0.009 0.000 0.336 634 H C -1.082 174.342 175.328 0.160 0.000 1.087 634 H CA -0.404 55.682 56.048 0.063 0.000 1.405 634 H CB 1.453 31.034 29.762 -0.302 0.000 1.460 634 H HN 0.878 nan 8.280 nan 0.000 0.538 635 C N 5.251 124.292 119.300 -0.432 0.000 2.707 635 C HA 0.599 5.064 4.460 0.009 0.000 0.313 635 C C -2.769 171.933 174.990 -0.481 0.000 1.209 635 C CA -2.245 56.645 59.018 -0.213 0.000 1.635 635 C CB 1.899 29.681 27.740 0.069 0.000 2.206 635 C HN 0.599 nan 8.230 nan 0.000 0.485 636 P HA 0.353 nan 4.420 nan 0.000 0.271 636 P C 0.243 177.498 177.300 -0.074 0.000 1.218 636 P CA 0.932 64.003 63.100 -0.049 0.000 0.780 636 P CB 0.595 32.317 31.700 0.037 0.000 0.901 637 G N 0.760 109.530 108.800 -0.051 0.000 2.502 637 G HA2 0.277 4.242 3.960 0.009 0.000 0.305 637 G HA3 0.277 4.242 3.960 0.009 0.000 0.305 637 G C -0.267 174.585 174.900 -0.080 0.000 1.190 637 G CA -0.435 44.569 45.100 -0.159 0.000 0.933 637 G HN 0.709 nan 8.290 nan 0.000 0.503 638 H N -1.124 117.948 119.070 0.003 0.000 2.692 638 H HA -0.144 4.418 4.556 0.009 0.000 0.316 638 H C 0.290 175.613 175.328 -0.009 0.000 1.176 638 H CA 1.162 57.208 56.048 -0.003 0.000 1.142 638 H CB -1.600 28.166 29.762 0.006 0.000 1.475 638 H HN 0.639 nan 8.280 nan 0.000 0.423 639 Q N 0.490 120.313 119.800 0.038 0.000 2.260 639 Q HA 0.233 4.578 4.340 0.009 0.000 0.242 639 Q C 1.285 177.291 176.000 0.009 0.000 0.932 639 Q CA -0.510 55.303 55.803 0.017 0.000 0.891 639 Q CB 1.312 30.039 28.738 -0.018 0.000 1.222 639 Q HN 0.305 nan 8.270 nan 0.000 0.453 640 K N 0.743 121.147 120.400 0.006 0.000 2.352 640 K HA 0.095 4.421 4.320 0.009 0.000 0.194 640 K C 0.884 177.476 176.600 -0.013 0.000 1.038 640 K CA 0.202 56.489 56.287 -0.000 0.000 1.023 640 K CB 0.380 32.882 32.500 0.003 0.000 0.840 640 K HN 0.708 nan 8.250 nan 0.000 0.519 641 G N 2.621 111.410 108.800 -0.018 0.000 2.631 641 G HA2 -0.077 3.888 3.960 0.009 0.000 0.271 641 G HA3 -0.077 3.888 3.960 0.009 0.000 0.271 641 G C 0.354 175.233 174.900 -0.035 0.000 1.302 641 G CA -0.309 44.778 45.100 -0.023 0.000 1.002 641 G HN 0.297 nan 8.290 nan 0.000 0.519 642 N N -1.551 117.129 118.700 -0.033 0.000 2.234 642 N HA 0.052 4.797 4.740 0.009 0.000 0.227 642 N C 0.722 176.206 175.510 -0.043 0.000 1.151 642 N CA 0.143 53.169 53.050 -0.039 0.000 0.865 642 N CB 0.054 38.525 38.487 -0.028 0.000 1.066 642 N HN 0.449 nan 8.380 nan 0.000 0.515 643 S N -0.810 114.864 115.700 -0.044 0.000 2.589 643 S HA 0.463 4.938 4.470 0.009 0.000 0.265 643 S C 1.553 176.109 174.600 -0.074 0.000 1.342 643 S CA -0.124 58.050 58.200 -0.044 0.000 1.005 643 S CB 1.084 64.263 63.200 -0.036 0.000 0.909 643 S HN 0.337 nan 8.310 nan 0.000 0.555 644 A N 0.870 123.655 122.820 -0.058 0.000 1.883 644 A HA -0.144 4.181 4.320 0.009 0.000 0.217 644 A C 2.190 179.664 177.584 -0.183 0.000 1.186 644 A CA 1.835 53.828 52.037 -0.073 0.000 0.624 644 A CB -1.282 17.724 19.000 0.010 0.000 0.822 644 A HN 1.024 nan 8.150 nan 0.000 0.444 645 E N -0.275 119.830 120.200 -0.159 0.000 2.106 645 E HA -0.099 4.257 4.350 0.009 0.000 0.192 645 E C 2.140 178.584 176.600 -0.260 0.000 0.984 645 E CA 0.961 57.226 56.400 -0.225 0.000 0.806 645 E CB -0.251 29.338 29.700 -0.185 0.000 0.750 645 E HN 0.535 nan 8.360 nan 0.000 0.458 646 A N 1.362 124.076 122.820 -0.177 0.000 1.877 646 A HA -0.176 4.149 4.320 0.009 0.000 0.216 646 A C 2.189 179.652 177.584 -0.201 0.000 1.186 646 A CA 1.525 53.473 52.037 -0.148 0.000 0.620 646 A CB -0.454 18.492 19.000 -0.090 0.000 0.822 646 A HN 0.178 nan 8.150 nan 0.000 0.443 647 R N -0.976 119.388 120.500 -0.226 0.000 2.075 647 R HA -0.073 4.272 4.340 0.009 0.000 0.232 647 R C 2.411 178.488 176.300 -0.371 0.000 1.126 647 R CA 1.099 57.062 56.100 -0.229 0.000 0.963 647 R CB -0.587 29.609 30.300 -0.174 0.000 0.858 647 R HN 0.536 nan 8.270 nan 0.000 0.435 648 G N 0.806 109.173 108.800 -0.722 0.000 2.404 648 G HA2 -0.340 3.625 3.960 0.009 0.000 0.215 648 G HA3 -0.340 3.625 3.960 0.009 0.000 0.215 648 G C 1.213 175.663 174.900 -0.749 0.000 1.174 648 G CA 0.985 45.289 45.100 -1.326 0.000 0.780 648 G HN 0.331 nan 8.290 nan 0.000 0.537 649 N N 0.236 118.628 118.700 -0.513 0.000 2.166 649 N HA -0.110 4.635 4.740 0.009 0.000 0.186 649 N C 2.149 177.581 175.510 -0.131 0.000 1.019 649 N CA 1.371 54.333 53.050 -0.147 0.000 0.856 649 N CB -0.254 38.178 38.487 -0.092 0.000 0.993 649 N HN 0.322 nan 8.380 nan 0.000 0.426 650 R N -0.441 119.964 120.500 -0.158 0.000 2.081 650 R HA -0.143 4.203 4.340 0.009 0.000 0.235 650 R C 2.068 178.321 176.300 -0.079 0.000 1.131 650 R CA 1.591 57.630 56.100 -0.100 0.000 0.960 650 R CB -0.271 29.977 30.300 -0.088 0.000 0.856 650 R HN 0.304 nan 8.270 nan 0.000 0.436 651 M N 0.408 119.943 119.600 -0.108 0.000 2.117 651 M HA -0.061 4.424 4.480 0.009 0.000 0.262 651 M C 2.022 178.304 176.300 -0.030 0.000 1.065 651 M CA 2.061 57.318 55.300 -0.071 0.000 1.114 651 M CB -0.248 32.299 32.600 -0.087 0.000 1.361 651 M HN 0.246 nan 8.290 nan 0.000 0.408 652 A N -0.301 122.514 122.820 -0.008 0.000 1.898 652 A HA -0.154 4.171 4.320 0.009 0.000 0.216 652 A C 1.864 179.468 177.584 0.032 0.000 1.181 652 A CA 1.992 54.057 52.037 0.047 0.000 0.620 652 A CB -1.044 18.029 19.000 0.121 0.000 0.819 652 A HN 0.552 nan 8.150 nan 0.000 0.442 653 D N -0.161 120.243 120.400 0.007 0.000 2.104 653 D HA -0.172 4.473 4.640 0.009 0.000 0.194 653 D C 2.195 178.507 176.300 0.021 0.000 0.994 653 D CA 1.604 55.610 54.000 0.010 0.000 0.830 653 D CB -0.494 40.289 40.800 -0.029 0.000 0.959 653 D HN 0.620 nan 8.370 nan 0.000 0.452 654 Q N 0.194 119.995 119.800 0.002 0.000 2.084 654 Q HA -0.055 4.291 4.340 0.009 0.000 0.202 654 Q C 2.219 178.214 176.000 -0.008 0.000 0.978 654 Q CA 1.356 57.156 55.803 -0.005 0.000 0.844 654 Q CB -0.113 28.614 28.738 -0.017 0.000 0.898 654 Q HN 0.229 nan 8.270 nan 0.000 0.426 655 A N 1.048 123.861 122.820 -0.011 0.000 1.930 655 A HA -0.066 4.259 4.320 0.009 0.000 0.217 655 A C 2.276 179.845 177.584 -0.025 0.000 1.175 655 A CA 1.489 53.510 52.037 -0.026 0.000 0.627 655 A CB -0.638 18.344 19.000 -0.030 0.000 0.815 655 A HN 0.384 nan 8.150 nan 0.000 0.443 656 A N -0.272 122.552 122.820 0.007 0.000 1.898 656 A HA -0.110 4.215 4.320 0.009 0.000 0.216 656 A C 2.220 179.841 177.584 0.061 0.000 1.181 656 A CA 1.729 53.780 52.037 0.023 0.000 0.620 656 A CB -0.436 18.603 19.000 0.065 0.000 0.819 656 A HN 0.528 nan 8.150 nan 0.000 0.442 657 R N -0.135 120.410 120.500 0.075 0.000 2.075 657 R HA -0.154 4.191 4.340 0.009 0.000 0.232 657 R C 2.187 178.523 176.300 0.060 0.000 1.126 657 R CA 1.773 57.935 56.100 0.104 0.000 0.963 657 R CB -0.303 30.015 30.300 0.031 0.000 0.858 657 R HN 0.707 nan 8.270 nan 0.000 0.435 658 E N -0.248 119.958 120.200 0.009 0.000 2.051 658 E HA -0.220 4.135 4.350 0.009 0.000 0.192 658 E C 1.764 178.362 176.600 -0.003 0.000 0.991 658 E CA 1.330 57.723 56.400 -0.011 0.000 0.799 658 E CB -0.162 29.520 29.700 -0.029 0.000 0.748 658 E HN 0.472 nan 8.360 nan 0.000 0.449 659 A N 1.171 123.978 122.820 -0.022 0.000 1.902 659 A HA -0.123 4.202 4.320 0.009 0.000 0.217 659 A C 2.407 179.990 177.584 -0.001 0.000 1.181 659 A CA 1.945 53.952 52.037 -0.051 0.000 0.623 659 A CB -0.839 18.084 19.000 -0.129 0.000 0.818 659 A HN 0.439 nan 8.150 nan 0.000 0.443 660 A N -1.014 121.847 122.820 0.068 0.000 1.898 660 A HA -0.089 4.236 4.320 0.009 0.000 0.216 660 A C 2.206 179.922 177.584 0.221 0.000 1.181 660 A CA 1.901 54.020 52.037 0.136 0.000 0.620 660 A CB -0.459 18.686 19.000 0.242 0.000 0.819 660 A HN 0.426 nan 8.150 nan 0.000 0.442 661 M N -0.200 119.538 119.600 0.230 0.000 2.099 661 M HA -0.108 4.377 4.480 0.009 0.000 0.262 661 M C 1.985 178.330 176.300 0.074 0.000 1.067 661 M CA 1.605 56.998 55.300 0.155 0.000 1.124 661 M CB -1.126 31.482 32.600 0.012 0.000 1.353 661 M HN 0.400 nan 8.290 nan 0.000 0.410 662 K N -0.062 120.359 120.400 0.034 0.000 2.103 662 K HA -0.096 4.229 4.320 0.009 0.000 0.207 662 K C 2.047 178.653 176.600 0.010 0.000 1.048 662 K CA 1.476 57.768 56.287 0.008 0.000 0.930 662 K CB -0.199 32.293 32.500 -0.014 0.000 0.716 662 K HN 0.299 nan 8.250 nan 0.000 0.444 663 A N 0.826 123.654 122.820 0.013 0.000 1.897 663 A HA -0.099 4.226 4.320 0.009 0.000 0.215 663 A C 2.261 179.855 177.584 0.016 0.000 1.181 663 A CA 1.180 53.219 52.037 0.004 0.000 0.620 663 A CB -0.607 18.387 19.000 -0.010 0.000 0.821 663 A HN 0.153 nan 8.150 nan 0.000 0.443 664 V N -0.032 119.908 119.914 0.043 0.000 2.427 664 V HA -0.127 3.998 4.120 0.009 0.000 0.248 664 V C 2.152 178.268 176.094 0.038 0.000 1.051 664 V CA 1.875 64.203 62.300 0.047 0.000 1.048 664 V CB -0.333 31.546 31.823 0.095 0.000 0.666 664 V HN 0.563 nan 8.190 nan 0.000 0.456 665 L N -0.183 121.062 121.223 0.036 0.000 2.554 665 L HA 0.121 4.466 4.340 0.009 0.000 0.226 665 L C 1.499 178.375 176.870 0.010 0.000 1.137 665 L CA 0.917 55.770 54.840 0.021 0.000 0.863 665 L CB -0.254 41.815 42.059 0.015 0.000 0.985 665 L HN 0.402 nan 8.230 nan 0.000 0.451 666 E N -1.170 119.034 120.200 0.008 0.000 4.223 666 E HA -0.216 4.139 4.350 0.009 0.000 0.379 666 E C 0.566 177.164 176.600 -0.004 0.000 0.610 666 E CA 0.999 57.400 56.400 0.001 0.000 1.397 666 E CB -1.483 28.218 29.700 0.001 0.000 1.803 666 E HN 0.526 nan 8.360 nan 0.000 0.385 667 T N 0.000 114.551 114.554 -0.005 0.000 3.816 667 T HA 0.000 4.355 4.350 0.009 0.000 0.228 667 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 667 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 667 T HN 0.000 nan 8.240 nan 0.000 0.658